4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid

• ChemBase编号: 106567
• 分子式: C31H36N4O7
• 平均质量: 576.64014
• 单一同位素质量: 576.25839951
• SMILES: COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCC(=O)O)cc2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)C)C)cc2c1cccc2
• InChI: InChI=1S/C31H36N4O7/c1-19(32-27(36)14-9-15-28(37)38)29(39)33-20(2)30(40)35-25(16-21-10-5-4-6-11-21)31(41)34-23-17-22-12-7-8-13-24(22)26(18-23)42-3/h4-8,10-13,17-20,25H,9,14-16H2,1-3H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)(H,37,38)/t19-,20-,25-/m0/s1
• InChIKey: QFJWKXYGBSQMDX-RLSLOFABSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
• IUPAC传统名: 4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
• 别名: Glut-Ala-Ala-Phe-MNA; Glut-AAF-MNA; Glut-Ala-Ala-Phe-4-Methoxy-2-Naphthylamine; N-(4-Carboxy-1-oxobutyl)-L-alanyl-L-alanyl-N-(4-methoxy-2-naphthalenyl)-L-phenylalaninamide; Glutaryl-Ala-Ala-Phe-4-methoxy-β-naphthylamide

登记号

• CAS号: 79642-99-2
• PubChem SID: 162087213
• PubChem CID: 25108721

理论计算性质

• 质子供体: 5
• LogD (pH = 5.5): 1.020756
• LogD (pH = 7.4): -0.68842083
• Log P: 2.3589625
• 摩尔折射率: 155.8399 cm^3
• 极化性: 61.07608 Å^3
• 极化表面积: 162.93 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false
• Acid pKa: 4.179396
• 质子受体: 7

详细说明

MP Biomedicals - 03MNA083

A fluorogenic/colorimetric substrate for Cathepsin G.

Toronto Research Chemicals - G597500

A novel alkylamides of carboxyalkanoyl peptides which are capable of inhibiting elastase.

参考文献

• Lively, N.O. et al., Biochimet. Biophys. Acta., 525:171 (1978).
• Yoshida, N. et al., Biochem., 19:5799 (1980).
• Deuerling, E., et al.: J. Bacteriol. 177, 4105 (1986)
• Jackson, D.G., et al.: J. Biol. Chem., 261, 8649 (1986)
• Adachi, T., et al.: J. Bacteriol., 172, 511 (1986)